Information card for entry 4324767

Structure parameters

• Formula: C24 H35 N3 O4 S Zn
• Calculated formula: C24 H35 N3 O4 S Zn
• SMILES: [Zn]123(Oc4c(cc(cc4C=[N]2N=C(SC)N3C=C(C(=[O]1)C)C(=O)C)C(C)(C)C)C(C)(C)C)[OH]C
• Title of publication: Syntheses, Electronic Structures, and EPR/UV-Vis-NIR Spectroelectrochemistry of Nickel(II), Copper(II), and Zinc(II) Complexes with a Tetradentate Ligand Based on S-Methylisothiosemicarbazide
• Authors of publication: Vladimir B. Arion; Peter Rapta; Joshua Telser; Sergiu S. Shova; Martin Breza; Karol Lušpai; Jozef Kožišek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 2918 - 2931
• a: 10.4094 ± 0.0004 Å
• b: 9.2257 ± 0.0004 Å
• c: 27.756 ± 0.001 Å
• α: 90°
• β: 97.096 ± 0.002°
• γ: 90°
• Cell volume: 2645.1 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No